CID 6482159

(1r,2s)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-1-(2,2,2-trifluoroethoxy)propan-2-ol

Structural Information

Molecular Formula
C15H13F5N6O2
SMILES
C1=CC(=C(C=C1F)F)[C@](CN2C=NC=N2)([C@H](N3C=NC=N3)OCC(F)(F)F)O
InChI
InChI=1S/C15H13F5N6O2/c16-10-1-2-11(12(17)3-10)14(27,4-25-8-21-6-23-25)13(26-9-22-7-24-26)28-5-15(18,19)20/h1-3,6-9,13,27H,4-5H2/t13-,14-/m1/s1
InChIKey
HKHHRQUTWYCRKX-ZIAGYGMSSA-N
Compound name
(1R,2S)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-1-(2,2,2-trifluoroethoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.10202 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10930 182.2
[M+Na]+ 427.09124 191.8
[M-H]- 403.09474 178.8
[M+NH4]+ 422.13584 187.4
[M+K]+ 443.06518 186.0
[M+H-H2O]+ 387.09928 167.6
[M+HCOO]- 449.10022 191.7
[M+CH3COO]- 463.11587 215.6
[M+Na-2H]- 425.07669 183.9
[M]+ 404.10147 179.8
[M]- 404.10257 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.